LAMMPS (9 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark

units		    metal
atom_style	    atomic

read_data	    data.airebo
Reading data file ...
  orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000)
  1 by 1 by 4 MPI processor grid
  reading atoms ...
  60 atoms
  read_data CPU = 0.000 seconds

replicate	    17 16 2
Replicating atoms ...
  orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000)
  2 by 2 by 1 MPI processor grid
  32640 atoms
  replicate CPU = 0.001 seconds

neighbor	    0.5 bin
neigh_modify	    delay 5 every 1

pair_style	    airebo 3.0 1 1
pair_coeff	    * * CH.airebo C H
Reading airebo potential file CH.airebo with DATE: 2011-10-25

velocity	    all create 300.0 761341

fix		    1 all nve
timestep	    0.0005

thermo		    10
run		    100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.7
  ghost atom cutoff = 10.7
  binsize = 5.35, bins = 14 13 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair airebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 29.43 | 29.81 | 30.19 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -139300.72            0   -138035.04    7988.6646 
      10    161.34683    -138712.9            0   -138032.19    33228.921 
      20    208.59504   -138912.79            0   -138032.74   -3211.8806 
      30     139.7513   -138618.85            0   -138029.25    10878.143 
      40    142.14562   -138629.02            0   -138029.32    14601.302 
      50    114.23401   -138510.95            0      -138029    24691.124 
      60    164.92002      -138726            0   -138030.21    35125.541 
      70    162.15256    -138715.9            0   -138031.79    5658.7946 
      80    157.16184   -138695.77            0   -138032.72    19824.698 
      90    196.15907   -138860.65            0   -138033.07   -7950.8463 
     100    178.31875   -138784.89            0   -138032.57    30997.671 
Loop time of 17.206 on 4 procs for 100 steps with 32640 atoms

Performance: 0.251 ns/day, 95.589 hours/ns, 5.812 timesteps/s
97.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.655     | 14.727     | 14.848     |   1.9 | 85.59
Neigh   | 1.5571     | 1.6135     | 1.6871     |   3.7 |  9.38
Comm    | 0.7741     | 0.83422    | 0.90385    |   5.8 |  4.85
Output  | 0.00047541 | 0.0027475  | 0.009517   |   7.5 |  0.02
Modify  | 0.0091925  | 0.009367   | 0.0096078  |   0.2 |  0.05
Other   |            | 0.01908    |            |       |  0.11

Nlocal:        8160.00 ave        8174 max        8146 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:        22614.5 ave       22629 max       22601 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:        0.00000 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  5.55446e+06 ave 5.56556e+06 max 5.54192e+06 min
Histogram: 1 0 0 1 0 0 0 1 0 1

Total # of neighbors = 22217840
Ave neighs/atom = 680.69363
Neighbor list builds = 8
Dangerous builds = 0
Total wall time: 0:00:17
